ethyl 2-(2,4-dichloro-3-cyano-5-fluorobenzoyl)-3-ethoxyprop-2-enoate

C15H12Cl2FNO4 — CID 54377300

IUPACethyl 2-(2,4-dichloro-3-cyano-5-fluorobenzoyl)-3-ethoxyprop-2-enoate
SMILESCCOC=C(C(=O)OCC)C(=O)c1cc(F)c(Cl)c(C#N)c1Cl
InChIInChI=1S/C15H12Cl2FNO4/c1-3-22-7-10(15(21)23-4-2)14(20)8-5-11(18)13(17)9(6-19)12(8)16/h5,7H,3-4H2,1-2H3
InChIKeyUXKVLVXYIDXFSF-UHFFFAOYSA-N
MW360.17 g/mol
LogP3.67
Rot. Bonds6

About ethyl 2-(2,4-dichloro-3-cyano-5-fluorobenzoyl)-3-ethoxyprop-2-enoate

ethyl 2-(2,4-dichloro-3-cyano-5-fluorobenzoyl)-3-ethoxyprop-2-enoate (PubChem CID 54377300) has the molecular formula C15H12Cl2FNO4 and a molecular weight of 360.17 g/mol. Its IUPAC name is ethyl 2-(2,4-dichloro-3-cyano-5-fluorobenzoyl)-3-ethoxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(2,4-dichloro-3-cyano-5-fluorobenzoyl)-3-ethoxyprop-2-enoate
PubChem CID54377300
Molecular FormulaC15H12Cl2FNO4
Molecular Weight360.17 g/mol
Exact Mass359.01
IUPAC Nameethyl 2-(2,4-dichloro-3-cyano-5-fluorobenzoyl)-3-ethoxyprop-2-enoate
SMILESCCOC=C(C(=O)OCC)C(=O)c1cc(F)c(Cl)c(C#N)c1Cl
InChIInChI=1S/C15H12Cl2FNO4/c1-3-22-7-10(15(21)23-4-2)14(20)8-5-11(18)13(17)9(6-19)12(8)16/h5,7H,3-4H2,1-2H3
InChIKeyUXKVLVXYIDXFSF-UHFFFAOYSA-N
XLogP3.67
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.17
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3-methylbenzoyl)prop-2-enoate
CID 14052573
ethyl (Z)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 11723335
ethyl (E)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 124506565
ethyl (Z)-2-(cyclopropyliminomethyl)-3-(2,4-dichloro-3-cyano-5-fluorophenyl)-3-hydroxyprop-2-enoate
CID 135879387
ethyl (Z)-3-ethoxy-2-(4,5,6-trichloropyridine-3-carbonyl)prop-2-enoate
CID 18973152
ethyl 3-ethoxy-2-[2,3,4-trifluoro-6-(trifluoromethyl)benzoyl]prop-2-enoate
CID 54075314
ethyl 2-(5-chloro-2,4-dinitrobenzoyl)-3-ethoxyprop-2-enoate
CID 88680250
ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3,6-dimethylbenzoyl)prop-2-enoate
CID 15075820
ethyl 3-ethoxy-2-(2-methylsulfanylbenzoyl)prop-2-enoate
CID 70458532
ethyl 2,3,4-trichloro-5-fluorobenzoate
CID 81445840
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576
ethyl 5-chloro-2-cyano-3-fluorobenzoate
CID 134650913

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-dichloro-3-cyano-5-fluorobenzoyl)-3-ethoxyprop-2-enoate?
The IUPAC name of ethyl 2-(2,4-dichloro-3-cyano-5-fluorobenzoyl)-3-ethoxyprop-2-enoate (CID 54377300) is ethyl 2-(2,4-dichloro-3-cyano-5-fluorobenzoyl)-3-ethoxyprop-2-enoate.
What is the SMILES notation for ethyl 2-(2,4-dichloro-3-cyano-5-fluorobenzoyl)-3-ethoxyprop-2-enoate?
The canonical SMILES for ethyl 2-(2,4-dichloro-3-cyano-5-fluorobenzoyl)-3-ethoxyprop-2-enoate is CCOC=C(C(=O)OCC)C(=O)c1cc(F)c(Cl)c(C#N)c1Cl.
What is the InChIKey of ethyl 2-(2,4-dichloro-3-cyano-5-fluorobenzoyl)-3-ethoxyprop-2-enoate?
The InChIKey is UXKVLVXYIDXFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FNO4/c1-3-22-7-10(15(21)23-4-2)14(20)8-5-11(18)13(17)9(6-19)12(8)16/h5,7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(2,4-dichloro-3-cyano-5-fluorobenzoyl)-3-ethoxyprop-2-enoate?
ethyl 2-(2,4-dichloro-3-cyano-5-fluorobenzoyl)-3-ethoxyprop-2-enoate has a molecular weight of 360.17 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dichloro-3-cyano-5-fluorobenzoyl)-3-ethoxyprop-2-enoate is sourced from PubChem (CID 54377300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).